Recent work by QSG members Joel Varley and Vince Lordi establishes a strong correlation between device process conditions, surface chemistry, and electronic structure with the goal of further optimizing the long-term stability and radiation response of TlBr-based detectors.

Lawrence Livermore National Laboratory scientists have found that lithium ion batteries operate longer and faster when their electrodes are treated with hydrogen. Through experiments and calculations, the Livermore team discovered that hydrogen-treated graphene nanofoam electrodes in the LIBs show higher capacity and faster transport.

QSG members Mitchell Ong and Vince Lordi use first principles molecular dynamics to examine the solvation and diffusion of Li ions in different bulk organic Li-ion battery electrolytes. They find that the strength of ion solvation is correlated with the magnitude of its diffusion coefficient.

The Quantum Simulations Group (QSG) specializes in combining state-of-the-art quantum simulation approaches with large-scale computing resources to validate, understand and predict the properties of materials that are relevant to the national security missions of LLNL. The combination of high performance computing with advanced quantum simulations enables the accurate prediction of a wide range of materials properties and opens up the possibility to discover new materials with specific targeted properties or to examine states of matter that are difficult to access experimentally.